7GEX
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![BU of 7gex by Molmil](/molmil-images/mine/7gex) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIC-UNK-66895286-1 (Mpro-x11532) | 分子名称: | 2-(3-chlorophenyl)-N-(1H-pyrazol-4-yl)acetamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.989 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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8S8X
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![BU of 8s8x by Molmil](/molmil-images/mine/8s8x) | SARS-CoV-2 nsp10-16 methyltransferase in complex with Toyocamycin and m7GpppA-RNA (Cap0-RNA) | 分子名称: | 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ... | 著者 | Kremling, V, Sprenger, J, Oberthuer, D, Scheer, T.E.S. | 登録日 | 2024-03-07 | 公開日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development To Be Published
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5SL3
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![BU of 5sl3 by Molmil](/molmil-images/mine/5sl3) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z223688272 | 分子名称: | 2-[acetyl(methyl)amino]benzoic acid, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... | 著者 | Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. | 登録日 | 2022-03-03 | 公開日 | 2022-03-16 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | PanDDA analysis group deposition To Be Published
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8BFO
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7GKH
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![BU of 7gkh by Molmil](/molmil-images/mine/7gkh) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-UNI-8d415491-1 (Mpro-P0884) | 分子名称: | (4R)-6,7-dichloro-N-(4-cyclopropylpyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GJG
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![BU of 7gjg by Molmil](/molmil-images/mine/7gjg) | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-UNI-8e43a71e-8 (Mpro-P0238) | 分子名称: | (4S)-6-chloro-4-{2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl}-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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8AIZ
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![BU of 8aiz by Molmil](/molmil-images/mine/8aiz) | Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor | 分子名称: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide, CHLORIDE ION, Replicase polyprotein 1ab | 著者 | El Kilani, H, Hilgenfeld, R. | 登録日 | 2022-07-27 | 公開日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.992 Å) | 主引用文献 | Main Protease SARS-CoV-2 in complex with the inhibitor RK-68 To Be Published
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8AIU
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![BU of 8aiu by Molmil](/molmil-images/mine/8aiu) | Mpro of SARS COV-2 in complex with the MG-97 inhibitor | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | 著者 | El Kilani, H, Hilgenfeld, R. | 登録日 | 2022-07-27 | 公開日 | 2023-08-16 | 実験手法 | X-RAY DIFFRACTION (1.997 Å) | 主引用文献 | Main Protease SARS-COV-2 in complex with the inhibitor MG-97 To Be Published
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7ZV5
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7BRO
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![BU of 7bro by Molmil](/molmil-images/mine/7bro) | |
9BPF
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6W61
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![BU of 6w61 by Molmil](/molmil-images/mine/6w61) | Crystal Structure of the methyltransferase-stimulatory factor complex of NSP16 and NSP10 from SARS CoV-2. | 分子名称: | 1,2-ETHANEDIOL, 2'-O-methyltransferase, CHLORIDE ION, ... | 著者 | Kim, Y, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-03-15 | 公開日 | 2020-03-25 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The crystal structure of nsp10-nsp16 heterodimer from SARS-CoV-2 in complex with S-adenosylmethionine Biorxiv, 2020
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7ARF
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![BU of 7arf by Molmil](/molmil-images/mine/7arf) | Structure of SARS-CoV-2 Main Protease bound to thioglucose. | 分子名称: | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol, 3C-like proteinase, CHLORIDE ION, ... | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | 登録日 | 2020-10-24 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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7KOK
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![BU of 7kok by Molmil](/molmil-images/mine/7kok) | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496 inhibitor | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-[(E)-(hydroxyimino)methyl]-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide, ACETATE ION, ... | 著者 | Osipiuk, J, Tesar, C, Endres, M, Lisnyak, V, Maki, S, Taylor, C, Zhang, Y, Zhou, Z, Azizi, S.A, Jones, K, Kathayat, R, Snyder, S.A, Dickinson, B.C, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-11-09 | 公開日 | 2020-11-18 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The crystal structure of Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder496 to be published
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7PFM
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![BU of 7pfm by Molmil](/molmil-images/mine/7pfm) | A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution | 分子名称: | N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide, Replicase polyprotein 1ab | 著者 | Moche, M, Moodie, L, Strandback, E, Nyman, T, Sandstrom, A, Akaberi, D, Lennerstrand, J. | 登録日 | 2021-08-11 | 公開日 | 2022-08-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The SARS-CoV2 major protease (Mpro) in complex with a non-covalent inhibitory ligand at 2 A resolution To Be Published
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6YHU
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6WTK
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![BU of 6wtk by Molmil](/molmil-images/mine/6wtk) | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication | 分子名称: | 3C-like proteinase, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | 著者 | Khan, M.B, Arutyunova, E, Young, H.S, Lemieux, M.J. | 登録日 | 2020-05-03 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication. Nat Commun, 11, 2020
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8F02
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![BU of 8f02 by Molmil](/molmil-images/mine/8f02) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a4 | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-(3,3-dimethylazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | 登録日 | 2022-11-01 | 公開日 | 2023-10-11 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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7SQE
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![BU of 7sqe by Molmil](/molmil-images/mine/7sqe) | Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 inhibitor | 分子名称: | (1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine, 1,2-ETHANEDIOL, CHLORIDE ION, ... | 著者 | Osipiuk, J, Tesar, C, Endres, M, Wang, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2021-11-05 | 公開日 | 2021-11-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 inhibitor To be Published
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7QBB
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7C6U
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![BU of 7c6u by Molmil](/molmil-images/mine/7c6u) | Crystal structure of SARS-CoV-2 complexed with GC376 | 分子名称: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | 著者 | Fu, L, Feng, Y, Qi, J, Gao, F.G. | 登録日 | 2020-05-22 | 公開日 | 2020-09-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease. Nat Commun, 11, 2020
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6WVN
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![BU of 6wvn by Molmil](/molmil-images/mine/6wvn) | Crystal Structure of Nsp16-Nsp10 from SARS-CoV-2 in Complex with 7-methyl-GpppA and S-Adenosylmethionine. | 分子名称: | 2'-O-methyltransferase, 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, ADENINE, ... | 著者 | Minasov, G, Shuvalova, L, Rosas-Lemus, M, Kiryukhina, O, Brunzelle, J.S, Satchell, K.J.F, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-05-06 | 公開日 | 2020-05-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | High-resolution structures of the SARS-CoV-2 2'- O -methyltransferase reveal strategies for structure-based inhibitor design. Sci.Signal., 13, 2020
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7TE0
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![BU of 7te0 by Molmil](/molmil-images/mine/7te0) | Structure of the SARS-CoV-2 main protease in complex with inhibitor PF-07321332 | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Yang, K.S, Liu, W.R. | 登録日 | 2022-01-03 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Evolutionary and Structural Insights about Potential SARS-CoV-2 Evasion of Nirmatrelvir. J.Med.Chem., 65, 2022
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7LB7
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![BU of 7lb7 by Molmil](/molmil-images/mine/7lb7) | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir | 分子名称: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A.Y, Kneller, D.W, Coates, L. | 登録日 | 2021-01-07 | 公開日 | 2021-01-20 | 最終更新日 | 2024-04-03 | 実験手法 | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | 主引用文献 | Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography. J.Med.Chem., 64, 2021
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6WXD
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![BU of 6wxd by Molmil](/molmil-images/mine/6wxd) | SARS-CoV-2 Nsp9 RNA-replicase | 分子名称: | Non-structural protein 9, SULFATE ION | 著者 | Littler, D.R, Gully, B.S, Riboldi-Tunnicliffe, A, Rossjohn, J. | 登録日 | 2020-05-10 | 公開日 | 2020-05-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal Structure of the SARS-CoV-2 Non-structural Protein 9, Nsp9. Iscience, 23, 2020
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